Information card for entry 4076587

Structure parameters

• Formula: C31 H19 B F15 N
• Calculated formula: C31 H19 B F15 N
• SMILES: [B@]1(C(=C([C@@H]([C@H]1c1c(F)c(F)c(F)c(F)c1F)C)C1CC1)c1c(F)c(F)c(F)c(F)c1F)(C#[N+]C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F.[B@@]1(C(=C([C@H]([C@@H]1c1c(F)c(F)c(F)c(F)c1F)C)C1CC1)c1c(F)c(F)c(F)c(F)c1F)(C#[N+]C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Preparation of Dihydroborole Derivatives by a Simple 1,1-Carboboration Route
• Authors of publication: Feldmann, Andreas; Iida, Azusa; Fröhlich, Roland; Yamaguchi, Shigehiro; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2445
• a: 13.1586 ± 0.0005 Å
• b: 10.5956 ± 0.0003 Å
• c: 21.6978 ± 0.0009 Å
• α: 90°
• β: 94.76 ± 0.004°
• γ: 90°
• Cell volume: 3014.74 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No